ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
9142 | O=c1cc(-c2cc(Cl)cc3c2OCOC3)oc2ccc(F)cc12 | [O][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][=Branch1][Ring1][#Branch1] | O=c1cc4oc2ccc(F)cc12.c14cc(Cl)cc2c1OCOC2 |
9143 | Nc1nc2c(C(=O)NCc3ccncc3)nnn2c2ccccc12 | [N][C][=N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | Nc1nc2c6nnn2c2ccccc12.c17ccncc1.C46=O.N45.C57 |
9145 | CC(=O)c1nnn(-c2cccc(Cl)c2Cl)c1C | [C][C][=Branch1][C][=O][C][N][=N][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C] | c14cccc(Cl)c1Cl.c13nnn4c1C.CC3=O |
9147 | COc1ccc(C(=O)Cc2ccc3c(c2)OCCO3)c(O)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Branch1][C][O][=C][Ring2][Ring1][Ring2] | c16ccc2c(c1)OCCO2.c14ccc5c(O)c1.C5(=O)C6.CO4 |
9148 | CC(=O)Oc1ccc2c(=O)c(-c3ccccn3)c(C)oc2c1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Branch1][C][C][O][C][Ring1][=C][=C][Ring2][Ring1][C] | c15ccc2c(=O)c6c(C)oc2c1.c16ccccn1.CC4=O.O45 |
9149 | CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(F)cc1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccccc15.c17ccc(F)cc1.CC(C)C4.C26=O.C37=O.N24.N35 |
9150 | COc1ccc(Br)c(C(=O)CC#N)c1 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][Branch2][C][=Branch1][C][=O][C][C][#N][=C][Ring1][N] | c12ccc(Br)c3c1.C3(=O)CC#N.CO2 |
9151 | Cc1onc(-c2c(Cl)cccc2Cl)c1C(N)=O | [C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][Branch1][C][N][=O] | c14c(Cl)cccc1Cl.Cc1onc4c13.C3(N)=O |
9152 | Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CC=CCC1 | [C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][C][Ring1][=Branch1] | c15c(Cl)cccc1Cl.Cc1onc5c14.N13CC=CCC1.C34=O |
9153 | Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N(C)C | [C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C] | c15c(Cl)cccc1Cl.Cc1onc5c14.C34=O.N3(C)C |
9155 | CCOC(=O)C1CCN(C(=O)c2cccs2)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N] | C17CCN4CC1.c16cccs1.C37=O.C46=O.CC5.O35 |
9157 | Cc1nnsc1C(=O)NCc1c(F)cccc1Cl | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c15c(F)cccc1Cl.Cc1nnsc14.C24=O.N23.C35 |
9158 | COc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c14ccc6cc1.c15ccc7cc1.C36=O.C7(N)=O.CO4.N35 |
9159 | Cc1cc(=O)oc2cc(OC(=O)c3ccco3)ccc12 | [C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=C] | Cc1cc(=O)oc2cc5ccc12.c16ccco1.C46=O.O45 |
9163 | Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCOCC1 | [C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c15c(F)cccc1Cl.Cc1onc5c14.N13CCOCC1.C34=O |
9164 | OC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 | [O][C][Branch2][Ring1][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][C][Ring1][P] | c15cc3cc4c1.OC15CC1.C3(F)(F)F.C4(F)(F)F |
9165 | O=C(CCNc1n[nH]c(=O)[nH]c1=O)OCc1ccccc1 | [O][=C][Branch1][S][C][C][N][C][=N][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15n[nH]c(=O)[nH]c1=O.c16ccccc1.O=C2CC4.N45.O23.C36 |
9166 | CC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)OCc1ccccc1 | [C][C][Branch1][=C][N][C][=N][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15n[nH]c(=O)[nH]c1=O.c16ccccc1.CC4C2=O.N45.O23.C36 |
9167 | Nn1c(C(=O)N2CCCC2)nc2ccccc2c1=O | [N][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O] | Nn1c4nc2ccccc2c1=O.N13CCCC1.C34=O |
9169 | Nc1ccc(S(=O)(=O)Nc2c(F)cccc2Cl)cc1 | [N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][C] | Nc1ccc(S3(=O)=O)cc1.c14c(F)cccc1Cl.N34 |
9170 | CN(C)S(=O)(=O)Nc1cccc(C(F)(F)F)c1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | CN(C)S(=O)(=O)N2.c12cccc3c1.C3(F)(F)F |
9171 | Clc1ccc(NCc2cccnc2)c(Cl)c1 | [Cl][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C] | Clc1ccc4c(Cl)c1.c15cccnc1.N34.C35 |
9172 | O=C(Nc1ccccc1)Nc1ccc2c(c1)OCO2 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c15ccccc1.O=C34.N35.N46 |
9174 | CCOC(=O)Nc1ccc(NC(=O)OCC)cc1 | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][=Branch1][C][=O][O][C][C][C][=C][Ring1][N] | c18ccc9cc1.C24=O.C35=O.CC6.O26.N48.N59.O37.C7C |
9175 | O=C(NCc1cccs1)c1cccc(Cl)c1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14cccc(Cl)c1.c15cccs1.O=C24.N23.C35 |
9176 | CCOC(=O)C1=C(C)NC(=O)NC1c1cccc(C)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | C2(=O)C1=C(C)NC(=O)NC14.c14cccc(C)c1.CC3.O23 |
9177 | O=C(NCc1cccs1)c1ccccc1Cl | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ccccc1Cl.c15cccs1.O=C24.N23.C35 |
9178 | COC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(C)cc1.C2(=O)C3C5.c15ccccc1.CO2.N34 |
9179 | Cc1ccc(S(=O)(=O)NCc2cccs2)cc1 | [C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][S] | Cc1ccc(S4(=O)=O)cc1.c15cccs1.N34.C35 |
9185 | O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccccc2)CC1 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | c15ccc6cc1.N13CCN4CC1.c14ccccc1.C6(F)(F)F.O=C35 |
9186 | O=C(Nc1nccs1)c1ccc(C(F)(F)F)cc1 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c14ccc5cc1.c13nccs1.C5(F)(F)F.O=C24.N23 |
9187 | O=C(COc1ccc(F)cc1F)N1CCc2ccccc21 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCc2ccccc21.c15ccc(F)cc1F.O=C3C4.O45 |
9188 | Cc1nnsc1C(=O)NCCc1c[nH]c2ccccc12 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16c[nH]c2ccccc12.Cc1nnsc15.C35=O.C4C6.N34 |
9190 | Cc1ccccc1OCC(=O)NCc1ccc2c(c1)OCO2 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.Cc1ccccc15.C4C3=O.O45.N36.C67 |
9191 | Cc1onc(-c2c(Cl)cccc2Cl)c1CC#N | [C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][C][#N] | c14c(Cl)cccc1Cl.Cc1onc4c13.C3C#N |
9192 | Cc1cc(F)c(F)c(C(=O)N2CCC(C)CC2)c1Cl | [C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][P][Cl] | Cc1cc(F)c(F)c4c1Cl.N13CCC(C)CC1.C34=O |
9193 | Fc1ccc(-c2nnn(Cc3cccc(F)c3)n2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][=N][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=Ring1][=N][C][=C][Ring2][Ring1][Ring1] | Fc1ccc6cc1.c15cccc(F)c1.c16nnn4n1.C45 |
9196 | Cc1c(C)c(C)c(S(=O)(=O)NCCc2ccncc2)c(C)c1C | [C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][C] | Cc1c(C)c(C)c(S4(=O)=O)c(C)c1C.c15ccncc1.C3C5.N34 |
9197 | CCOc1ccc(C=C2OC(=O)c3c2cc(C)[nH]c3=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][O][C][=Branch1][C][=O][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Ring1] | C1=6OC(=O)c2c1cc(C)[nH]c2=O.c15ccc(C=6)cc1.CC4.O45 |
9199 | Cc1ccc(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc6c(C)c1.c17ccc8cc1.n18cnnn1.C6(=O)C5.C47=O.O45 |
9200 | Nc1nonc1-c1noc(-c2ccccc2Br)n1 | [N][C][=N][O][N][=C][Ring1][Branch1][C][=N][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][Ring1][N] | c14ccccc1Br.Nc1nonc13.c13noc4n1 |
9201 | Cn1ccc(=O)c2c(-c3ccccc3)nc3nonc3c21 | [C][N][C][=C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][#C][Ring2][Ring1][Ring2] | Cn1ccc(=O)c2c4nc3nonc3c21.c14ccccc1 |
9202 | O=c1c2nnn(Cc3ccccc3)c2ncn1Cc1ccccc1 | [O][=C][C][N][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][=C][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c2nnn4c2ncn15.c16ccccc1.c17ccccc1.C46.C57 |
9203 | CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccc(C)cc1.N13CCN4C15.c15ccccc1.CC3=O |
9205 | CCOc1ccc(C=C2OC(=O)c3c2cc(C)[nH]c3=O)cc1OC | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][O][C][=Branch1][C][=O][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Ring1][O][C] | C1=7OC(=O)c2c1cc(C)[nH]c2=O.c15ccc(C=7)cc16.CC4.O45.O6C |
9206 | O=C(NCCc1ccncc1)c1cc(Br)ccc1O | [O][=C][Branch1][N][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O] | c14cc(Br)ccc1O.c15ccncc1.O=C24.C3C5.N23 |
9207 | Cn1ccnc1SCC(=O)NCCc1ccccc1 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1ccnc16.c15ccccc1.C4C2=O.C3C5.S46.N23 |
9208 | Cn1c2ccccc2c2nnc(SCC(=O)N3CCOCC3)nc21 | [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][S][Ring2][Ring1][#Branch1] | Cn1c2ccccc2c2nnc6nc21.N14CCOCC1.C5C4=O.S56 |
9209 | O=C(Nc1ccc(F)cc1F)c1ccccc1F | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c13ccc(F)cc1F.c14ccccc1F.O=C24.N23 |
9210 | CC(C)COC(=O)NCc1ccc2c(c1)OCO2 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.CC(C)C5.C34=O.O35.N46.C67 |
9211 | Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccccc3)ccc21 | [C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring2] | Cn1c(=O)oc2cc(S4(=O)=O)ccc21.c15ccccc1.N45 |
9212 | COc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch1] | S5(=O)(=O)c1ccc2c(c1)oc(=O)n2C.c14ccc6cc1.CO4.N56 |
9213 | Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc21 | [C][N][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Branch1] | Cn1c(=O)oc2cc(S4(=O)=O)ccc21.c15ccc(F)cc1.N45 |
9217 | COc1cc(C(C)=O)ccc1OC(=O)N1CCOCC1 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c14cc6ccc15.N13CCOCC1.C6(C)=O.C23=O.CO4.O25 |
9218 | COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccs1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c18cc4c5cc16.c17cccs1.C28=O.C37=O.CO2.O4C.O5C.N36 |
9219 | CC1(C)C(=O)OC(c2ccco2)C2(CCCCC2)C1=O | [C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][C][=O] | CC1(C)C(=O)OC3C2(CCCCC2)C1=O.c13ccco1 |
9220 | CN(C)C(=O)c1ccc(NCCC(=O)c2cccs2)cc1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][S] | c17ccc5cc1.C4CC6=O.c16cccs1.CN3C.C37=O.N45 |
9221 | O=C(Nc1ccccc1)c1ccccc1C(=O)N1CCCCC1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c15ccccc16.c14ccccc1.N13CCCCC1.O=C25.C36=O.N24 |
9222 | Nc1ccccc1C(=O)NCc1c(F)cccc1Cl | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c15c(F)cccc1Cl.Nc1ccccc14.C24=O.N23.C35 |
9223 | O=C(NC(N1CCCC1=O)(C(F)(F)F)C(F)(F)F)c1ccco1 | [O][=C][Branch2][Ring1][#C][N][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][O][Ring1][Branch1] | C35(C(F)(F)F)C(F)(F)F.N15CCCC1=O.c14ccco1.O=C24.N23 |
9225 | CCCC(=O)c1cc(F)c(N2CCOCC2)cc1C | [C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C] | c14cc(F)c3cc1C.N13CCOCC1.CCCC4=O |
9226 | OC(COc1ccc(Cl)cc1Cl)Cn1ccnc1 | [O][C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][N][C][=C][N][=C][Ring1][Branch1] | c13ccc(Cl)cc1Cl.OC(C2)C4.n14ccnc1.O23 |
9227 | Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C] | S3(=O)(=O)c1ccc2c(c1)oc(=O)n2C.Cc1ccccc14.N34 |
9229 | N#Cc1c(Cl)cccc1NC(=O)c1cccs1 | [N][#C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | N#Cc1c3cccc1Cl.c14cccs1.C24=O.N23 |
9230 | CCOC(=O)N1CCN(C(=O)c2nc[nH]n2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][=N] | N14CCN5CC1.c17nc[nH]n1.C34=O.C57=O.CC6.O36 |
9231 | COc1ccc(C(=O)c2ccccc2)c(OCC(=O)NC2CC2)c1 | [C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][O][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][=Branch1] | c15ccc8c6c1.c19ccccc1.C4C3=O.C89=O.C17CC1.CO5.O46.N37 |
9232 | CN(C)C(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring1][S] | c16ccc5cc1.c17cncc(Br)c1.CN3C.C36=O.C47=O.N45 |
9233 | COc1cc(CO)ccc1OCc1ccc(Cl)cc1 | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13cc5ccc14.c16ccc(Cl)cc1.CO3.C5O.O24.C26 |
9234 | COC(=O)Nc1c(C(=O)OC)cc(OC)c(OC)c1OC | [C][O][C][=Branch1][C][=O][N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][=C][O][C] | c18c9cc5c6c17.C24=O.C39=O.CO2.N48.O3C.O5C.O6C.O7C |
9235 | COc1cc(OC)c(C#N)c([S+]([O-])Cc2ccccc2)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][C][#N][C][Branch1][=C][S+1][Branch1][C][O-1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c13cc4c(C#N)c([S+]([O-])C5)c1.c15ccccc1.CO3.O4C |
9236 | Nc1nc(Cn2c(=O)oc3ccccc32)nc(N2CCCCC2)n1 | [N][C][=N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | n15c(=O)oc2ccccc21.Nc1nc4nc6n1.N14CCCCC1.C56 |
9237 | Cc1nn(C)c(C)c1Cc1c(F)cccc1Cl | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | Cc1nn(C)c(C)c12.c13c(F)cccc1Cl.C23 |
9238 | Cn1cnc2c1c(=O)n(Cc1ccc(Cl)cc1F)c(=O)n2C | [C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][N][Ring1][P][C] | Cn1cnc2c1c(=O)n3c(=O)n2C.c14ccc(Cl)cc1F.C34 |
9239 | O=C(CSc1ccccn1)Nc1ccc(OC(F)(F)F)cc1 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | c15ccc3cc1.c16ccccn1.O3C(F)(F)F.O=C2C4.S46.N25 |
9240 | O=C(CSc1nc2ncccc2[nH]1)NCc1ccc2c(c1)OCO2 | [O][=C][Branch1][S][C][S][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17nc2ncccc2[nH]1.c16ccc2c(c1)OCO2.O=C3C5.S57.N34.C46 |
9241 | O=C(Cc1cccs1)Nc1ccc2c(c1)C(=O)OC2 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1] | c14ccc2c(c1)C(=O)OC2.c15cccs1.O=C3C5.N34 |
9244 | CC(Oc1ccc(F)cc1)C(=O)Nc1cccnc1 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc(F)cc1.c15cccnc1.CC3C2=O.O34.N25 |
9245 | COc1ccc(NC(=O)C2CC=CCC2C(=O)N2CCCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | c15ccc6cc1.C17CC=CCC18.N14CCCCC1.C37=O.C48=O.CO5.N36 |
9246 | CC(C)Nc1ncnc2ccc(Br)cc12 | [C][C][Branch1][C][C][N][C][=N][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][O][Ring1][#Branch1] | c14ncnc2ccc(Br)cc12.CC3C.N34 |
9248 | CCN(CC)c1ncnc2ccc(Br)cc12 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][O][Ring1][#Branch1] | c15ncnc2ccc(Br)cc12.N345.CC3.C4C |
9249 | Cc1cc(F)c(F)cc1C(=O)N1CCC(C)CC1 | [C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | Cc1cc(F)c(F)cc13.N12CCC(C)CC1.C23=O |
9250 | CC(=O)Nc1ccc(NC(=O)c2scc3c2CCCC3)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c18scc2c1CCCC2.c16ccc7cc1.CC4=O.C58=O.N46.N57 |
9251 | CCCn1nnnc1NCc1ccc2c(c1)OCO2 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.n15nnnc14.CCC5.N34.C36 |
9252 | C#Cc1cccc(NS(=O)(=O)c2cc(OC)ccc2OC)c1 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][Ring2] | S5(=O)(=O)c1cc3ccc14.C#Cc1cccc6c1.N56.O3C.O4C |
9253 | Cc1ccc(-n2c(C)cc(C)c(C(N)=O)c2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][O][=O][C][=C][Ring2][Ring1][C] | n14c(C)cc(C)c3c1=O.Cc1ccc4cc1.C3(N)=O |
9254 | O=C1OC(Nc2ccc(F)cc2F)c2ccccc21 | [O][=C][O][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | O=C1OC(N3)c2ccccc21.c13ccc(F)cc1F |
9255 | COC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | S4(=O)(=O)c1ccccc1.c16ccc5cc1.C36=O.N45C.CO3 |
9256 | Cc1cccc(C)c1NC(=O)CSc1nc2ccccc2o1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c16nc2ccccc2o1.Cc1cccc(C)c15.C3(=O)C4.N35.S46 |
9257 | CCOc1ccc(C2CNC(=O)C2C(=O)OC)cc1OCC | [C][C][O][C][=C][C][=C][Branch1][P][C][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][S][O][C][C] | c16ccc9cc17.C19CNC(=O)C18.C38=O.CC4.O46.O3C.O57.C5C |
9258 | N#Cc1cnc(-c2ccncc2)nc1-c1cccs1 | [N][#C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][S][Ring1][Branch1] | N#Cc1cnc4nc13.c14ccncc1.c13cccs1 |
9259 | Cc1cccc(C(C)C)c1NC(=O)c1cccs1 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | Cc1cccc5c13.c14cccs1.C5(C)C.C24=O.N23 |
9262 | COC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=N][C][Branch1][C][N][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c19nc7nc(N)n1.c18ccc6cc1.N17CCOCC1.C48=O.CO4.O56.C59 |
9263 | Cc1cccc(C(C)C)c1NC(=O)Oc1ccccc1 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cccc6c15.c14ccccc1.C6(C)C.C23=O.N35.O24 |
9264 | Cc1cccc(C(C)C)c1NC(=O)c1cccnc1 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1cccc5c13.c14cccnc1.C5(C)C.C24=O.N23 |
9265 | COc1ccc(S(=O)(=O)NC2CC2)c2cccnc12 | [C][O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][P][Ring1][=Branch1] | c13ccc(S4(=O)=O)c2cccnc12.C15CC1.CO3.N45 |
9266 | Cc1cccc(C(C)C)c1NC(=O)C1COc2ccccc2O1 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.Cc1cccc6c14.C6(C)C.C35=O.N34 |
9268 | O=C(c1ccc(C(F)(F)F)cc1)N1CCCCC1 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1] | c13ccc4cc1.N12CCCCC1.C4(F)(F)F.O=C23 |
9270 | Nc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | Nc1ccccc13.c14ccc5cc1.C5(F)(F)F.C24=O.N23 |
9271 | COC(=O)c1cc(Br)ccc1NC(=O)C(C)C | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C] | c15cc(Br)ccc14.C3(=O)C(C)C.C25=O.CO2.N34 |
9272 | COC(=O)c1cc(Br)ccc1NC(=O)c1ccco1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c16cc(Br)ccc14.c15ccco1.C26=O.C35=O.CO2.N34 |
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